5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol

C26H28N4O2 — CID 71492325

IUPAC5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol
SMILESCC/C(=C(\CC)c1ccc(Cn2ccnc2)c(O)c1)c1ccc(Cn2ccnc2)c(O)c1
InChIInChI=1S/C26H28N4O2/c1-3-23(19-5-7-21(25(31)13-19)15-29-11-9-27-17-29)24(4-2)20-6-8-22(26(32)14-20)16-30-12-10-28-18-30/h5-14,17-18,31-32H,3-4,15-16H2,1-2H3/b24-23-
InChIKeyBYEHHZLAIQRVJC-VHXPQNKSSA-N
MW428.54 g/mol
LogP5.32
Rot. Bonds8

About 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol

5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol (PubChem CID 71492325) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol.

Molecular Properties

Compound Name5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol
PubChem CID71492325
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol
SMILESCC/C(=C(\CC)c1ccc(Cn2ccnc2)c(O)c1)c1ccc(Cn2ccnc2)c(O)c1
InChIInChI=1S/C26H28N4O2/c1-3-23(19-5-7-21(25(31)13-19)15-29-11-9-27-17-29)24(4-2)20-6-8-22(26(32)14-20)16-30-12-10-28-18-30/h5-14,17-18,31-32H,3-4,15-16H2,1-2H3/b24-23-
InChIKeyBYEHHZLAIQRVJC-VHXPQNKSSA-N
XLogP5.32
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(imidazol-1-ylmethyl)benzene-1,2-diol
CID 11159799
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
1-[(1-methylnaphthalen-2-yl)methyl]imidazole
CID 172812085
4-[2-[4-hydroxy-3-(imidazol-1-ylmethyl)phenyl]ethenyl]-2-(imidazol-1-ylmethyl)phenol
CID 67433377
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 43749681
3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
CID 24691944
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 10267830
ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate
CID 22568837
2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617123
N-ethyl-2-[2-(imidazol-1-ylmethyl)phenyl]ethanamine
CID 113314786

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol?
The IUPAC name of 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol (CID 71492325) is 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol.
What is the SMILES notation for 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol?
The canonical SMILES for 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol is CC/C(=C(\CC)c1ccc(Cn2ccnc2)c(O)c1)c1ccc(Cn2ccnc2)c(O)c1.
What is the InChIKey of 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol?
The InChIKey is BYEHHZLAIQRVJC-VHXPQNKSSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-23(19-5-7-21(25(31)13-19)15-29-11-9-27-17-29)24(4-2)20-6-8-22(26(32)14-20)16-30-12-10-28-18-30/h5-14,17-18,31-32H,3-4,15-16H2,1-2H3/b24-23-.
What are the key properties of 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol?
5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol has a molecular weight of 428.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol is sourced from PubChem (CID 71492325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).